Adsorption of Favipiravir (T-705) and its Derivative (T-705-CN) on B12N12 Molecular Cage as Potential Drugs for Coronavirus

The constrained efficacy of existing antiviral medications has driven the quest for novel compounds with promising antiviral potential. Favipiravir (T-705) is one of the most effective antiviral drugs used to treat COVID-19 infections. The search for new compounds with potential antiviral properties has been prompted by the limited effectiveness of current antiviral drugs. In this research, the adsorption of the Favipiravir (T-705) drug and its derivative (T-705-CN) on the B12N12 molecular cage was investigated using the PBE1PBE-D3/6-31+G** method in gas and solvent phases. The favipiravir (T-705) drug and T-705-CN molecule interacted with the molecular cage through their nitrogen atom, forming the new B-N bonds with adsorption energies of –21.395 (B12N12/T-705) and –19.938 (B12N12/T-705-CN) kcal/mol in the gas phase. The negative values of enthalpy and free energy of the complexes indicated that the adsorption process on the cages was exothermic. Based on the calculated adsorption energies, interaction energies, deformation energies, solvation energy, and significant changes in the polarity of the complexes, it has been found that the B12N12 molecular cage can serve as a promising nano-vehicle for the Favipiravir (T-705) drug and T-705-CN molecule. The frontier molecular orbitals, quantum molecular descriptors, ultraviolet-visible spectra and infrared spectra, density of states, and quantum theory of atoms in molecules were used to assess the nature of interactions between the Favipiravir (T-705) drug and T-705-CN molecule with the molecular cage. Molecular docking calculations showed that the B12N12/T-705-CN complex and T-705-CN molecule have the best binding affinity and inhibition potential against the 6LU7 and 5R82 receptors in comparison with the Favipiravir (T-705) drug, respectively. These findings suggest that they may be effective in controlling COVID-19.